GENERAL INFO

Title: geometry_CH2_MP2_def2-SVP_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471661
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
Calculation type: Single point Minimum
Method: MP2

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.085050
C1 H3 1.085056

Total SCF energy

Value Units
Total Energy -38.89459262 Eh
Nuclear Repulsion 6.11975513 Eh
Electronic Energy -45.01434775 Eh
One Electron Energy -63.77641110 Eh
Two Electron Energy 18.76206336 Eh
Potential Energy -77.59622267 Eh
Kinetic Energy 38.70163006 Eh
Virial Ratio 2.00498590

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x 0.25043 -0.16731 0.08312
y 0.18090 -0.12065 0.06025
z -0.64514 0.43110 -0.21404
μ [Debye] 0.60338

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.89459262 Eh
Final Single Point Energy -38.98939653 Eh
Nuclear Repulsion 6.11975513 Eh
Zero point vibrational energy 0.01794819 Eh
<S^2> 2.016 (expected value: 2)
Total enthalpy -38.96765254 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.00002243 Eh
Rotational entropy 0.00506688 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02221602 Eh
Final Gibbs free energy -38.98986856 Eh

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